CID 1862252

N-(2-bromo-4-methylphenyl)-2-{[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C24H20BrClN4O2S
SMILES
CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC)Br
InChI
InChI=1S/C24H20BrClN4O2S/c1-15-3-12-21(20(25)13-15)27-22(31)14-33-24-29-28-23(16-4-10-19(32-2)11-5-16)30(24)18-8-6-17(26)7-9-18/h3-13H,14H2,1-2H3,(H,27,31)
InChIKey
VCYMYEOJNNDTJC-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-methylphenyl)-2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.0179 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.02518 207.8
[M+Na]+ 565.00712 220.3
[M-H]- 541.01062 220.0
[M+NH4]+ 560.05172 216.7
[M+K]+ 580.98106 205.2
[M+H-H2O]+ 525.01516 204.6
[M+HCOO]- 587.01610 217.8
[M+CH3COO]- 601.03175 218.5
[M+Na-2H]- 562.99257 207.7
[M]+ 542.01735 233.1
[M]- 542.01845 233.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.